Materials Data on Ta5Ga3B by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1753258· OSTI ID:1753258

Ta5Ga3B crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 7-coordinate geometry to five equivalent Ga and two equivalent B atoms. There are a spread of Ta–Ga bond distances ranging from 2.72–2.94 Å. Both Ta–B bond lengths are 2.32 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ta and six equivalent Ga atoms. Both Ta–Ta bond lengths are 2.68 Å. All Ta–Ga bond lengths are 2.73 Å. Ga is bonded in a 9-coordinate geometry to nine Ta atoms. B is bonded to six equivalent Ta atoms to form face-sharing BTa6 octahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1753258
• Report Number(s): mp-1208348
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Ga-Ta
Ta5Ga3B
crystal structure